GENERAL INFO

Title: Cartap-hydrochloride_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343278
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H15N3O2S2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C13 1.797469
S1 C9 1.809131
S2 C10 1.810268
S2 C14 1.791864
O3 C13 1.202854
O4 C14 1.205237
N5 C12 1.443691
N5 C11 1.440551
N5 C8 1.450921
N6 C13 1.351039
N6 H26 1.004347
N6 H27 1.005756
N7 H29 1.004637
N7 H28 1.003409
N7 C14 1.352913
C8 C9 1.536499
C8 H15 1.094839
C8 C10 1.521717
C9 H17 1.091116
C9 H16 1.091061
C10 H18 1.089896
C10 H19 1.088857
C11 H20 1.091255
C11 H22 1.090537
C11 H21 1.101209
C12 H24 1.091041
C12 H25 1.089723
C12 H23 1.099999

Total SCF energy

Value Units
Total Energy -1386.99296626 Eh
Nuclear Repulsion 1191.87645398 Eh
Electronic Energy -2578.86942024 Eh
One Electron Energy -4274.65209114 Eh
Two Electron Energy 1695.78267091 Eh
Potential Energy -2770.15162816 Eh
Kinetic Energy 1383.15866191 Eh
Virial Ratio 2.00277214
Dispersion correction -0.012895371 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.80214 12.86147 0.05932
y 2.84482 -2.19994 0.64489
z 0.93134 -1.32764 -0.39630
μ [Debye] 1.92985

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99296626 Eh
Final Single Point Energy -1387.00586163
Nuclear Repulsion 1191.87645398 Eh
Dispersion correction -0.012895371 Eh

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